N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C18H18ClFN2O2 — CID 112760791

IUPACN-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H18ClFN2O2/c1-11(2)16(18(24)21-15-6-4-3-5-14(15)19)22-17(23)12-7-9-13(20)10-8-12/h3-11,16H,1-2H3,(H,21,24)(H,22,23)
InChIKeyIPQITXFKJKAART-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.87
Rot. Bonds5

About N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 112760791) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID112760791
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC NameN-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H18ClFN2O2/c1-11(2)16(18(24)21-15-6-4-3-5-14(15)19)22-17(23)12-7-9-13(20)10-8-12/h3-11,16H,1-2H3,(H,21,24)(H,22,23)
InChIKeyIPQITXFKJKAART-UHFFFAOYSA-N
XLogP3.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
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4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
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N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
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N-[1-(2-chloroanilino)-1-oxopropan-2-yl]benzamide
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N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
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[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7958973
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-N-cyclopropylbenzamide
CID 8023635
4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 112760791) is N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is IPQITXFKJKAART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-11(2)16(18(24)21-15-6-4-3-5-14(15)19)22-17(23)12-7-9-13(20)10-8-12/h3-11,16H,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 348.81 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 112760791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).